\documentstyle[a4,11pt]{article} \headheight 0mm % No header text \headsep 0mm % No distance between header and body of text %\parindent 0mm % No paragraph indentation %\parskip 5mm % Size of gap between paragraphs \addtolength{\textheight}{.6in} \textwidth 14.5cm \oddsidemargin 0.0cm \evensidemargin 0.0cm \begingroup\makeatletter \def\section{\@startsection{section}{1} {\z@}{-2.5ex plus -0.5ex minus -0.1ex}{0.5ex plus 0.1ex}{\reset@font\bf}} \endgroup \begin{document} \begin{center} \large\bf MINUTES OF THE WORKING GROUP 2 MEETING OF CCP4 HELD AT YORK ON 28th JUNE 1994 \end{center}\vspace{5ex} \noindent{\it Present:} \noindent \begin{tabular}{@{}l@{\hspace*{2em}}l} \\ %David Rice (Chairman) & Sheffield University \\ Phil Evans (Chairman) & MRC, Cambridge \\ Sue Bailey (Secretary) & Daresbury Laboratory \\ Don Akrigg & Leeds University \\ %Peter Daly & ESRF Grenoble \\ Eleanor Dodson & York University \\ %Cameron Dunn & Bristol University \\ %Paul Emsley & Glasgow University \\ Neil Isaacs & Glasgow University \\ %Sheila Gover & Oxford University \\ Paul Holden & Bristol University \\ %Peter Keller & Bath University \\ David Love & Daresbury Laboratory \\ %Sandra McLaughlin & Hamburg \\ %Simon Phillips & Leeds University \\ Jim Raftery & Manchester University \\ %Lindsay Sawyer & Edinburgh University \\ %Ian Tickle & Birkbeck College \\ Jan Zelinka & York University \\ Kevin Cowtan & York University \\ %David Waller & Leeds University \\ %Garib Murshuolov & York University \\ %Alan Wonacott (Industrial rep) & Glaxo \\ Steve Yewdall & Edinburgh University \\ Ian Clifton & Oxford University \end{tabular}\vspace{2ex} \noindent{\it Apologies: } David Rice, Ian Tickle, Peter Keller, Sheila Gover, Simon Phillips \section{Minutes of the previous meeting and matters arising} The minutes of the meeting held on March 16th, 1994 were agreed. \section{ Study Weekend} Neither Janet Thornton or Bill Hunter were able to make the WG2 meeting. The secretary handed round copies of their suggested programme. Eleanor said she would prefer to see Willie Taylor speak on threading, using L. Pearl's structure as an example. Or perhaps David Jones could do it. It was suggested that Gerard Kleywegt could give the talk allocated to Alwyn if Alwyn was unable to come. It was felt it was not necessary to have a senior scientist giving an overview talk. The WG felt the summing up session could sometimes be useful, but it is interupted by people leaving and they left it up to the organisers to decide whether to have this session. The secretary said that Chester College had been provisionally booked for the Friday 6/Saturday 7 January.\\ ACTION: Janet, Bill, Sue \section{ Biosym proposal } Please keep confidential The secretary handed round copies of the proposal sent from Biosym regarding a possible future agreement with CCP4. The chairman asked for the WG's views on the proposal. Many points were raised. It was questioned how this proposal differed from the Rigaku proposal the previous year. The main difference is probably that Biosym will obtain programs from elsewhere and will be in competition with CCP4 for industrial customers. There was a general discussion of the possibilities and the meaning of the Biosym proposal. Neil said that the proposal lacked detail and that CCP4 needs to know who the members of the `focus group' are. If they are already CCP4 customers then CCP4 would lose income over the next few years according to the proposal. Neil also pointed out that WG1 would need to make the final decision of whether to make a contract with Biosym or not. It was agreed that CCP4s main aim is to support the academic community and that any agreement with Biosym would be non exclusive and we should still have rights to distribute to academic and commercial users. Eleanor said that she thought Biosym wanted a similar agreement to that of George Sheldrick with MSC enabling ShelX to be distributed as part of Texsan. She had talked to George about his agreement with MSC. He said that great care should be taken with any contract with a commercial distributor and to make sure all details are included. Eleanor wondered about any benefits from Biosym developing new programs. She would like a copy of the new refinement program that is being written under Biosym sponsorship. Phil summarised the committee's options as either telling Biosym to go away or to investigate what we can get out of a deal. If we don't make an agreement with Biosym we could lose out on industrial income, and Biosym would see us as a competitor. It was agreed that we should proceed with negotiations. Sue asked who should be responsible for negotiating an agreement as it would be better to have someone with experience in these matters. Phil drew up a list of conditions that should be put to Biosym. \begin{enumerate} \item{} Non-exclusive: CCP4 retain all rights \item{} Any bug fixes or library improvements to be fed back to CCP4 \item{} Income from commercial licences should come to CCP4 \item{} Focus group should not get a free copy if they are already paying for a licence. But we might consider a free copy for a limited period (perhaps 6 months) for assessment. We need to know who the Focus group are. \item{} We need to know the level of support expected from CCP4. \end{enumerate} Neil suggested that he and Sue write a letter putting the above points to Biosym and the response would be fed back to the working group via Sue. \\ ACTION: Neil, Sue \section{New CCP4 staff} The secretary told the working group that Adam Ralph would be starting as the new CCP4 programmer, funded from the industrial money. Adam starts on a 2 year contract at Daresbury on the 18th July and will be attending future working group meetings. The secretary introduced Kevin Cowtan. CCP4 is funding Kevin on a 6 month contract to do some program development at York. Kevin was invited to present his work. Kevin is writing a program, currently called dm. The program incorporates solvent flattening, histogram matching, Sayres equation. It will also do non-crystallographic symmetry averaging. The program is designed to provide a platform for further development of density modification methods. Work completed so far: \begin{itemize} \item{} Scaling routine to apply a scale and temperature factor. \item{} Free R-factor and weighting \item{} multidomain averaging - developed to use spectral $\beta$-spline to do the interpolation between grid points of the map. \item{} improvement of methods previously used \end{itemize} Kevin is also using the $\beta$-spline algorithm for developing skeletons in a similar way to their use in Prism. The $\beta$-spline algorithm has some advantages over Greer's algorithm - it is not restricted by the grid and is easily manipulated as trees. Kevin concluded by giving thanks to Dave Schuller, Carol Johnson and Eric Grosse who have helped him with various aspects of his work. Phil asked if dm could handle proper and improper symmetry. Kevin replied that it could and also you can apply different symmetries to different domains. But the program does not do multicrystal averaging - Kevin will look into doing this. Kevin said that so far he is happy with the histogram matching, Sayre's equation and solvent flattening. Kevin is tidying the program for different platforms and a $\beta$ release of the first functions is available. The program has already been distributed to selected users, and the first report back on the averaging suggests it works very well. The program currently uses Wang's algorithm to generate the protein mask. Phil said he thought it sounded great. \section{Grant Application for renewal of CCP4} The current grant runs out in September 1995 and so an application for renewal needs to be submitted to the BBSRC for the Feb/March 95 round. The secretary has spoken to the CCP steering panel chairman who said the panel would look at the grant and grade it at their May meeting - this would be before the BBSRC committee meets. The BBSRC has asked that we put the salaries of the permanent Daresbury staff on the application as this is the first one to BBSRC, but this could cause problems, especially if we apply for a postdoc, as we will then be asking for a lot of money. Phil agreed we should apply for an extra person, but should it be a postdoc or should it be a staff position at Daresbury? Neil said that the Daresbury staff should not have to be on the application so it would be better to apply for a postdoc. Sue reminded the committee that a postdoc need not be based at Daresbury. Phil said that the advantages of being based at Daresbury are better communications and the person might do local work rather than CCP4 work if based elsewhere. However, networks mean that communications is no longer such a problem. If a person was employed as a CCP4 postdoc, but not based at Daresbury, one of the conditions of employment would be to do development work in the context of CCP4. Eleanor suggested a postdoc could do some work with Gerard Bricogne, but Neil said Gerard already had people. It was agreed that Neil would look after writing the proposal, with the help of Sue. \\ ACTION: Neil, Sue \section{State of programs} \begin{enumerate} \item{} Scaleit/Fhscal. Sue asked which was the recommended heavy atom scaling program as some problems with Scaleit had been reported, particularly with strong reflections. Sue had tried Scaleit and Fhscal on the dendrotoxin example and found that Fhscal did make the Patterson interpretation easier in RSPS. Eleanor thought Scaleit was better because it can handle more than one derivative and does analysis of the derivative. Scaleit does calculate a Kraut scale factor, but there is no option to apply it to the data. Eleanor and Phil said this would be easy to implement and Eleanor said she would look into doing it. \\ ACTION: Eleanor. \item{} ALMN. Dave L. asked if the article in the recent CCP4 newsletter comparing ALMN and Amore rotation functions meant we could take ALMN out of the supported list of programs. The consensus was no - ALMN still has some useful functions. \item{} Agrovata. Eleanor had found that Agrovata was broken for non-Mosflm data. Dave L. asked for approval of her fix and Phil agreed to check it. \\ ACTION: Phil \item{} Rotavata. Needs changing to accept MAX\_WIDTH keyword. Eleanor questioned why Scala is much slower (even in Rotavata mode) to run than Rotavata and Scalepack. \item{} Masks. Dave L. said that programs dealing with masks have previously used LOGICAL*1, .true. and .false., but this has been changed in FLATMAP and ENVELOPE to be 0 and 1 values (map mode 0) so that they can be transported between compilers. Programs reading masks should use this convention \item{} Zldb. Jan gave a short talk on Zldb. He described the philosophy of the program which is data driven, and the structure of data objects and showed examples of the schema and templates. \end{enumerate} \section{Any other business} CCP4 Proceedings for the 94 meeting - all contributions have been received and it has gone to be printed. \section{Venue and date of the next meeting} The next meeting was set for Wednesday, 28th September 1994 at Birkbeck College at \mbox{11--30~am}.\vspace{2ex}. \noindent ---Sue Bailey (secretary) \end{document}